5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol

C23H31NO — CID 163036226

IUPAC5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol
SMILESCC1CC=C2C(CCC(O)C2(C)C)C1(C)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)14-17-13-16-7-5-6-8-20(16)24-17/h5-8,10,13,15,19,21,24-25H,9,11-12,14H2,1-4H3
InChIKeyNWZFBXAZCWQDKL-UHFFFAOYSA-N
MW337.51 g/mol
LogP5.48
Rot. Bonds2

About 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol

5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol (PubChem CID 163036226) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol
PubChem CID163036226
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol
SMILESCC1CC=C2C(CCC(O)C2(C)C)C1(C)Cc1cc2ccccc2[nH]1
InChIInChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)14-17-13-16-7-5-6-8-20(16)24-17/h5-8,10,13,15,19,21,24-25H,9,11-12,14H2,1-4H3
InChIKeyNWZFBXAZCWQDKL-UHFFFAOYSA-N
XLogP5.48
TPSA36.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol with MolForge

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Related Compounds

boric acid;2-(iodomethyl)-1H-indole
CID 174056153
(2S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 122193558
(1R,2R,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162831789
2-hexyl-1H-indole
CID 14299246
2-heptyl-1H-indole
CID 3719004
4-(1H-indol-2-yl)butylboronic acid
CID 67682562
4-(1H-indol-2-yl)butanoic acid;1-methylcyclopropene
CID 174808423
5-(hydroxyamino)-5-(1H-indol-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 118541130
N-[2-(1H-indol-2-yl)ethylidene]hydroxylamine
CID 87248859
(1S,3aS,4R,7S,8aS)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 163038541
1-(hydroxymethyl)-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-4-methyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,2,4-triol
CID 162833898
2-(3-chloropropyl)-1H-indole
CID 13271043

Frequently Asked Questions

What is the IUPAC name of 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol?
The IUPAC name of 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol (CID 163036226) is 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol.
What is the SMILES notation for 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol?
The canonical SMILES for 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol is CC1CC=C2C(CCC(O)C2(C)C)C1(C)Cc1cc2ccccc2[nH]1.
What is the InChIKey of 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol?
The InChIKey is NWZFBXAZCWQDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)14-17-13-16-7-5-6-8-20(16)24-17/h5-8,10,13,15,19,21,24-25H,9,11-12,14H2,1-4H3.
What are the key properties of 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol?
5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol has a molecular weight of 337.51 g/mol, XLogP of 5.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-indol-2-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol is sourced from PubChem (CID 163036226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).